2-amino-6-(1-ethyl-1H-indol-3-yl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 372709
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(cn(c2c1cccc2)CC)c1nc(c(c(c1)c1cnc(nc1)OC)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1cn(c2c1cccc2)CC
• InChI: InChI=1S/C21H18N6O/c1-3-27-12-17(14-6-4-5-7-19(14)27)18-8-15(16(9-22)20(23)26-18)13-10-24-21(28-2)25-11-13/h4-8,10-12H,3H2,1-2H3,(H2,23,26)
• InChIKey: ZINKICXYAFPNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1-ethyl-1H-indol-3-yl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1-ethylindol-3-yl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-ethyl-1H-indol-3-yl)-4-(2-methoxypyrimidin-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.125603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3342037
• LogD (pH = 7.4): 3.3343508
• Log P: 3.3343527
• 摩尔折射率: 108.3423 cm^3
• 极化性: 43.93707 Å^3
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.31
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 4